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This reposutory includes some Basic Cheminformatics/ related python libraries/packages... And also some scripts which may help you deal with data easily and efficiently , especially in MS /IR/Raman……

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Chem1.0

No. Name Date Rank Progress
Cero. Basic Cheminformatics Beta 2021.9-12 ⭐⭐⭐⭐⭐ 100%
Uno. rdkit 2022.7.30- ⭐⭐⭐⭐⭐ 100%
Dos. ChemPy Python Package 2022.7.21-26 ⭐⭐⭐⭐⭐ 100%

Basic Cheminformatics Beta

(@Mr.Cong) 2021.9-12

rdkit

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A python libtary aimed to solve chemistry problems... 2022.7.15-

Cheat Sheet🦑

和许多软件一样,输入源自Wikipedia的smiles码

  • 生成分子结构式,
  • 可以输出分子质量
  • 可以检索分子中元素或者基团(本质就是ASCII码中的元素)
  • 应用范围举例:中草药的指纹图谱识别分类,分析数据来源:气质HPLC-MS,GC-MS…… eg:image image

ChemPy Python Package

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offical〽️:ChemPy-Python package

Chapter 178 of the e-book "python notes for professionals"

$${\mathscr{2022年7月21日-26日}}$$

  • Parsing formulae 解析分子式——输出物质命名、质量、电荷
  • print periodic table of elements—— Atomic No. Name Symbol Mass
  • chemistry.Reaction/ order—— 输出反应及其级数
  • Balancing stoichiometry of a chmical reaction—— 配平和计算质量分数
  • Balancing reactions —— redox/coefficient
  • Chemical equilibria——平衡与组成

ChemPy是一个对化学(主要是物理/无机/分析化学)有用的Python包。目前它包括: 平衡求解器(包括多相系统) 化学动力学的数值积分程序(ODE求解器前端) 综合费率表达式(和方便的拟合程序) 物理化学中的关系 德拜-胡克尔表达式 阿伦尼乌斯方程 爱因斯坦-斯莫鲁科夫斯基方程 性能 水密度是温度的函数 水的介电常数是温度和压力的函数 水的扩散率是温度的函数 硫酸密度是温度和重量分数H₂SO₄的函数

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This reposutory includes some Basic Cheminformatics/ related python libraries/packages... And also some scripts which may help you deal with data easily and efficiently , especially in MS /IR/Raman……

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